[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

C19H23N3O3 — CID 828762

IUPAC[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccnc3)CC2)c1OC
InChIInChI=1S/C19H23N3O3/c1-24-17-7-3-5-16(18(17)25-2)14-21-9-11-22(12-10-21)19(23)15-6-4-8-20-13-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCZJSHMPBHPFZRV-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.06
Rot. Bonds5

About [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 828762) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID828762
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccnc3)CC2)c1OC
InChIInChI=1S/C19H23N3O3/c1-24-17-7-3-5-16(18(17)25-2)14-21-9-11-22(12-10-21)19(23)15-6-4-8-20-13-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCZJSHMPBHPFZRV-UHFFFAOYSA-N
XLogP2.06
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366212
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1002532
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17366428
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 56796144
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 828762) is [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone is COc1cccc(CN2CCN(C(=O)c3cccnc3)CC2)c1OC.
What is the InChIKey of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is CZJSHMPBHPFZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-24-17-7-3-5-16(18(17)25-2)14-21-9-11-22(12-10-21)19(23)15-6-4-8-20-13-15/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 341.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 828762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).